2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 540104
• 分子式: C22H23N7O
• 平均质量: 401.46432
• 单一同位素质量: 401.19640839
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CC)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N)Cc1nccn1C
• InChI: InChI=1S/C22H23N7O/c1-4-29(13-19-24-8-9-28(19)3)21(30)17-10-18(15-11-25-22(23)26-12-15)27-20-14(2)6-5-7-16(17)20/h5-12H,4,13H2,1-3H3,(H2,23,25,26)
• InChIKey: GHPRLJYEQGQKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-[(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.308277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6120539
• LogD (pH = 7.4): 2.143723
• Log P: 2.1613932
• 摩尔折射率: 116.5069 cm^3
• 极化性: 45.5521 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.57
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5